dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate

C27H21Br2F3N2O4 — CID 122374612

IUPACdimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2)C(c2ccc(C(F)(F)F)cc2)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C27H21Br2F3N2O4/c1-37-25(35)22-15-33(20-11-7-18(28)8-12-20)24(16-3-5-17(6-4-16)27(30,31)32)34(23(22)26(36)38-2)21-13-9-19(29)10-14-21/h3-14,24H,15H2,1-2H3
InChIKeyTYAPKEVDDHUPSC-UHFFFAOYSA-N
MW654.28 g/mol
LogP6.86
Rot. Bonds5

About dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate

dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 122374612) has the molecular formula C27H21Br2F3N2O4 and a molecular weight of 654.28 g/mol. Its IUPAC name is dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID122374612
Molecular FormulaC27H21Br2F3N2O4
Molecular Weight654.28 g/mol
Exact Mass651.98
IUPAC Namedimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2)C(c2ccc(C(F)(F)F)cc2)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C27H21Br2F3N2O4/c1-37-25(35)22-15-33(20-11-7-18(28)8-12-20)24(16-3-5-17(6-4-16)27(30,31)32)34(23(22)26(36)38-2)21-13-9-19(29)10-14-21/h3-14,24H,15H2,1-2H3
InChIKeyTYAPKEVDDHUPSC-UHFFFAOYSA-N
XLogP6.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.28
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxycarbonyl-1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5-carboxylic acid
CID 141267092
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid
CID 141267071
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1073796
methyl 4-[2-(1,1-difluoropropoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzoate
CID 156773944
(2S,3R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 124917054
methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate
CID 84608020
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 122374612) is dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2)C(c2ccc(C(F)(F)F)cc2)N(c2ccc(Br)cc2)C1.
What is the InChIKey of dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is TYAPKEVDDHUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Br2F3N2O4/c1-37-25(35)22-15-33(20-11-7-18(28)8-12-20)24(16-3-5-17(6-4-16)27(30,31)32)34(23(22)26(36)38-2)21-13-9-19(29)10-14-21/h3-14,24H,15H2,1-2H3.
What are the key properties of dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 654.28 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 122374612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).